Hi all,
I tried normal mode calculations in a protein (268 aa long). I used parallel
version of MMPBSA.py.MPI (python script) for calculating the entropy. The no
results written out in FINAL_RESULTS_MMPBSA.dat . following is the output,
can you please point the possible places where I am doing wrong. The _MMPBSA
_complex_nm.out and _MMPBSA_receptor_nm.out files contain an error
"allocation failure in vector: nh = 284339701 ", where as _MMPBSA_ligand_nm.out
doesnot have this error. This looks like an memory allocation problem but I
had also tried the calculations by assigning 8GB of memory and the problem
still persist. Can any of you point out teh origin of errors in the
calculations.